本工作采用密度泛函理论加U值（DFT+U）方法计算氧空穴形成能，确定最稳定的LaCrO3-δ（δ为0.125～0.875）结构模型，分收稿日期：2017-03-02；修订日期：2017-03-28。作者简介：邓云香（1992—），女，硕士研究生；朱贻安（1980—），男，教授，通讯联系人。E-mail: yanzhu@ecust.edu.cn。基金项目：国家...
DFTThe equilibrium structures of orthorhombic LaCrO_3 (O-LaCrO_3) and rhombohedral LaCrO_3 (R-LaCrO_3) crystals were investigated by using the plane-wave self consistent field (PWSCF) method based on density functional theory (DFT). The optimized lattice parameters for both phases are in ...
LaAO3(A=Fe, Mn, Cr)钙钛矿体系的基态性质在表1中给出。依据收敛测试结果,发现采用3 eV (5 eV)的Hubbard-U数值来处理Cr-3d(Fe-3d)轨道是合适的。对于LaMnO3体系,使用Liechtenstein近似方案[36],并设置U= 2.7 eV和J= 1.0 eV...
Toward this effect, in this work we present a comparative study between the structural, electronic, magnetic and ferroelectric properties of pristine LaCrO3 and La0.75Bi0.25CrO3 using density functional theory (DFT) plus the Hubbard potential (U) formalism and the Berry phase approach for the ...